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Showing NP-Card for 6,7-dihydroxy-8-methoxycoumarin (NP0085723)

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Record Information
Version2.0
Created at2022-04-29 06:12:26 UTC
Updated at2022-04-29 06:12:26 UTC
NP-MRD IDNP0085723
Secondary Accession NumbersNone
Natural Product Identification
Common Name6,7-dihydroxy-8-methoxycoumarin
Description 6,7-dihydroxy-8-methoxycoumarin is found in Pileostegia viburnoides var. glabrescens.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0085723 (6,7-dihydroxy-8-methoxycoumarin)


  Mrv1652304292208122D          

 15 16  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
Download

3D MOL for NP0085723 (6,7-dihydroxy-8-methoxycoumarin)

     RDKit          3D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -3.7513    1.5337    0.7260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    0.7148    0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0889   -0.6103    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895   -1.5005   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849   -1.0256   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2511   -1.8901   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720   -1.4348   -0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -2.3474   -0.8725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7879   -0.1087   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    0.3813   -0.2952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7254    0.7501    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0050    2.1724    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1909    2.8250    0.6316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    0.3031    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    1.0856    0.3815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -0.9307    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -2.5361   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   -2.9312   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360   -2.1329   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -0.2060   -0.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114    2.2276    1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5341    2.6666   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    2.9940    1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11  9  2  0
  9 10  1  0
  9  7  1  0
  7  8  1  0
  7  6  2  0
  6  5  1  0
  5 14  2  0
 14 15  1  0
 15  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
 14 11  1  0
  4  5  1  0
 13 23  1  0
 12 21  1  0
 12 22  1  0
 10 20  1  0
  8 19  1  0
  6 18  1  0
  3 16  1  0
  4 17  1  0
M  END
Download

3D SDF for NP0085723 (6,7-dihydroxy-8-methoxycoumarin)


  Mrv1652304292208122D          

 15 16  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0085723

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1=C(O)C(O)=CC2=C1OC(=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O5/c11-4-6-9(14)7(12)3-5-1-2-8(13)15-10(5)6/h1-3,11-12,14H,4H2

> <INCHI_KEY>
GYXHWYUKAJFPTH-UHFFFAOYSA-N

> <FORMULA>
C10H8O5

> <MOLECULAR_WEIGHT>
208.169

> <EXACT_MASS>
208.037173358

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
19.222493941996348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dihydroxy-8-(hydroxymethyl)-2H-chromen-2-one

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.4088792046666667

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.175456882141717

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.311075011003595

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1325374037189055

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
52.32630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dihydroxy-8-(hydroxymethyl)chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0085723 (6,7-dihydroxy-8-methoxycoumarin)

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PDB for NP0085723 (6,7-dihydroxy-8-methoxycoumarin)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

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3D PDB for NP0085723 (6,7-dihydroxy-8-methoxycoumarin)
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SMILES for NP0085723 (6,7-dihydroxy-8-methoxycoumarin)
OCC1=C(O)C(O)=CC2=C1OC(=O)C=C2
Download
INCHI for NP0085723 (6,7-dihydroxy-8-methoxycoumarin)
InChI=1S/C10H8O5/c11-4-6-9(14)7(12)3-5-1-2-8(13)15-10(5)6/h1-3,11-12,14H,4H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H8O5
Average Mass208.1690 Da
Monoisotopic Mass208.03717 Da
IUPAC Name6,7-dihydroxy-8-(hydroxymethyl)-2H-chromen-2-one
Traditional Name6,7-dihydroxy-8-(hydroxymethyl)chromen-2-one
CAS Registry NumberNot Available
SMILES
OCC1=C(O)C(O)=CC2=C1OC(=O)C=C2
InChI Identifier
InChI=1S/C10H8O5/c11-4-6-9(14)7(12)3-5-1-2-8(13)15-10(5)6/h1-3,11-12,14H,4H2
InChI KeyGYXHWYUKAJFPTH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Pileostegia viburnoides var. glabrescensPlant
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.63ALOGPS
logP0.41ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)8.31ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity52.33 m³·mol⁻¹ChemAxon
Polarizability19.22 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available